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1260605-88-6 molecular structure
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tert-butyl N-[(3S,4R)-4-(4-methylphenyl)pyrrolidin-3-yl]carbamate

ChemBase ID: 800058
Molecular Formular: C16H24N2O2
Molecular Mass: 276.37396
Monoisotopic Mass: 276.18377802
SMILES and InChIs

SMILES:
N(C(=O)OC(C)(C)C)[C@@H]1CNC[C@H]1c1ccc(cc1)C
Canonical SMILES:
O=C(OC(C)(C)C)N[C@@H]1CNC[C@H]1c1ccc(cc1)C
InChI:
InChI=1S/C16H24N2O2/c1-11-5-7-12(8-6-11)13-9-17-10-14(13)18-15(19)20-16(2,3)4/h5-8,13-14,17H,9-10H2,1-4H3,(H,18,19)/t13-,14+/m0/s1
InChIKey:
KDBWMCGWFKBCFT-UONOGXRCSA-N

Cite this record

CBID:800058 http://www.chembase.cn/molecule-800058.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-[(3S,4R)-4-(4-methylphenyl)pyrrolidin-3-yl]carbamate
IUPAC Traditional name
tert-butyl N-[(3S,4R)-4-(4-methylphenyl)pyrrolidin-3-yl]carbamate
Synonyms
tert-butyl (3S,4R)-4-p-tolylpyrrolidin-3-ylcarbamate
CAS Number
1260605-88-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O15446 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O15446 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.731047  H Acceptors
H Donor LogD (pH = 5.5) -0.6462971 
LogD (pH = 7.4) -0.012269605  Log P 2.5769858 
Molar Refractivity 79.6354 cm3 Polarizability 31.36286 Å3
Polar Surface Area 50.36 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
>97%ee expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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